2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C22H25N3OS — CID 11930085

IUPAC2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CC[C@H]3CCCC[C@@H]3C2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C22H25N3OS/c26-21-20-18(16-7-2-1-3-8-16)14-27-22(20)24-19(23-21)13-25-11-10-15-6-4-5-9-17(15)12-25/h1-3,7-8,14-15,17H,4-6,9-13H2,(H,23,24,26)/t15-,17-/m1/s1
InChIKeyPXWRJOXWIRVILM-NVXWUHKLSA-N
MW379.53 g/mol
LogP4.66
Rot. Bonds3

About 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 11930085) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID11930085
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CC[C@H]3CCCC[C@@H]3C2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C22H25N3OS/c26-21-20-18(16-7-2-1-3-8-16)14-27-22(20)24-19(23-21)13-25-11-10-15-6-4-5-9-17(15)12-25/h1-3,7-8,14-15,17H,4-6,9-13H2,(H,23,24,26)/t15-,17-/m1/s1
InChIKeyPXWRJOXWIRVILM-NVXWUHKLSA-N
XLogP4.66
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023153
2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 11933253
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 40609259
2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2461264
2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11926368
2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110935929
5-phenyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 3951034
2-[[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167930175
2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 124838131
2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 56527054
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2516001
2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 167974459

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 11930085) is 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CN2CC[C@H]3CCCC[C@@H]3C2)nc2scc(-c3ccccc3)c12.
What is the InChIKey of 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PXWRJOXWIRVILM-NVXWUHKLSA-N. The full InChI is InChI=1S/C22H25N3OS/c26-21-20-18(16-7-2-1-3-8-16)14-27-22(20)24-19(23-21)13-25-11-10-15-6-4-5-9-17(15)12-25/h1-3,7-8,14-15,17H,4-6,9-13H2,(H,23,24,26)/t15-,17-/m1/s1.
What are the key properties of 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 379.53 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 11930085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).